Shape Screening
Efficient ligand-based virtual screening of millions to billions of molecules
Efficient ligand-based virtual screening of millions to billions of molecules
Shape Screening is a ligand-based workflow for efficiently screening ultra-large purchasable or synthesizable compound libraries. Chemically-intuitive ligand alignments are scored based on the quality of the shape overlap against a reference ligand. Shape Screening identifies potential hit molecules with activity even when they are topologically dissimilar to the known reference ligand, making it a powerful ligand-based screening method.
Store and screen tens to hundreds of billions of molecules at speeds exceeding Shape GPU performance by 30% as well as reducing hard disk requirements by a factor of 100
Perform GPU-accelerated high-throughput virtual screenings on millions of molecules with ~11,000 comparisons per second
Screen hundreds of thousands to millions of molecules quickly on multiple CPUs
Workflow | Description | Library Size | Time to screen 4.0B (days) | Time to screen 6.5B (days) | Storage space for 6.5B (TB) |
---|---|---|---|---|---|
Quick Shape | Combination of 1D-SIM* prefilter and Shape CPU Screening | > 4.0 billion | 5.2 | 5.5‡ | 0.4 |
Shape GPU | GPU-accelerated 3D screening | < 5.0 billion | 4.6 | 7.5‡ | 33 |
Shape CPU | CPU-based 3D screening | < 10 million | NA | NA | NA |
Learn about QuickShape, an automated staged workflow combining both 1D and 3D approaches, which enables efficient 3D-Shape screenings for library sizes in the tens of billions of molecules.
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